return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Vibrations > Vibrations

Compare vibrational frequencies in CCCBDB for CH2OH (Hydroxymethyl radical)

PBEPBEultrafine/6-31+G**

18 11 26 13 55
Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency Scaled
Frequency
Harm.
diff
Fund.
diff
Symmetry Harmonic
Frequency
Fundamental
Frequency
Comment
1 A 3730 3687   37 A   3650  
2 A 3224 3188           
3 A 3076 3041           
4 A 1440 1424   -35 A   1459  
5 A 1314 1299   -35 A   1334  
6 A 1181 1167   -9 A   1176  
7 A 1021 1009   -39 A   1048  
8 A 553 547   65 A   482  
9 A 422 417   183 A   234  
The calculated vibrational frequencies were scaled by 0.9886

See section Calculated; Vibrations; Scale Factors; Set scaling factors to change the scale factors used here.
See section Calculated; Vibrations; Scale Factors; Calculate a scale factor to determine the least squares best scaling factor.
See section Calculated; Vibrations; Scale Factors; Scale factor uncertainty for information on where the above scaling factor is from.